#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2009011
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1692
_journal_page_last  1698
_publ_section_title
;
`Push-pull' effects in nitroethenamines
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Moya Argilagos, Dally'
  'Heimgartner, Heinz'
  "Garc\'ia Trimi\~no, Mar\'ia I."
  "Mac\'ias Cabrera, Arturo"
_chemical_formula_moiety  'C4 H8 N2 O2 S '
_chemical_formula_sum            'C4 H8 N2 O2 S'
_[local]_cod_chemical_formula_sum_orig 'C4 H8 N2 O2 S '
_chemical_formula_weight  148.18
_chemical_melting_point  '384-385'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  7.105(3)
_cell_length_b  8.690(3)
_cell_length_c  5.777(2)
_cell_angle_alpha  90.65(3)
_cell_angle_beta  106.53(3)
_cell_angle_gamma  105.69(3)
_cell_volume  327.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  173.0(10)
_exptl_crystal_density_diffrn  1.502
_diffrn_ambient_temperature  173.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S  .15312(7)  .17553(5)  .22936(8)  .02946(14) Uani d . 1 . . S
  O1  .3617(2)  .56934(15)  .8449(2)  .0321(3) Uani d . 1 . . O
  O2  .2706(2)  .73298(14)  .5802(2)  .0317(3) Uani d . 1 . . O
  N1  .3454(2)  .27745(16)  .6846(3)  .0251(3) Uani d . 1 . . N
  H1  .388(4)  .347(3)  .799(4)  .037(6) Uiso d . 1 . . H
  N2  .2888(2)  .59665(15)  .6275(3)  .0237(3) Uani d . 1 . . N
  C1  .3782(3)  .1198(2)  .7192(3)  .0311(3) Uani d . 1 . . C
  H11  .2460  .0368  .6670  .047 Uiso calc R 1 . . H
  H12  .4456  .1145  .8911  .047 Uiso calc R 1 . . H
  H13  .4649  .1020  .6226  .047 Uiso calc R 1 . . H
  C2  .2254(2)  .47630(18)  .4436(3)  .0243(3) Uani d . 1 . . C
  H2  .1618  .4985  .2843  .029 Uiso calc R 1 . . H
  C3  .2489(2)  .32235(18)  .4764(3)  .0222(3) Uani d . 1 . . C
  C4  -.0038(3)  .2610(2)  -.0042(3)  .0313(3) Uani d . 1 . . C
  H41  -.0666  .1846  -.1498  .047 Uiso calc R 1 . . H
  H42  .0810  .3605  -.0429  .047 Uiso calc R 1 . . H
  H43  -.1115  .2845  .0527  .047 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S  .0331(2)  .0226(2)  .0307(2)  .00864(15)  .00617(16)  -.00413(14)
  O1  .0395(7)  .0273(6)  .0259(6)  .0117(5)  .0022(5)  -.0008(4)
  O2  .0383(7)  .0185(5)  .0385(7)  .0100(5)  .0098(5)  .0027(4)
  N1  .0282(6)  .0193(6)  .0281(7)  .0076(5)  .0082(5)  .0011(5)
  N2  .0219(6)  .0187(6)  .0294(6)  .0048(5)  .0071(5)  .0009(5)
  C1  .0392(9)  .0230(7)  .0353(9)  .0134(7)  .0130(7)  .0056(6)
  C2  .0245(7)  .0202(7)  .0262(7)  .0060(5)  .0051(5)  .0002(5)
  C3  .0197(6)  .0199(6)  .0272(7)  .0040(5)  .0089(5)  .0000(5)
  C4  .0325(8)  .0312(8)  .0279(8)  .0100(7)  .0049(6)  -.0028(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S C3 . 1.7505(17) yes
  S C4 . 1.7973(19) yes
  O1 N2 . 1.2667(19) ?
  O2 N2 . 1.2510(17) ?
  N1 C1 . 1.457(2) yes
  N1 C3 . 1.325(2) yes
  N1 H1 .  .82(3) ?
  N2 C2 . 1.369(2) yes
  C1 H11 .  .9800 ?
  C1 H12 .  .9800 ?
  C1 H13 .  .9800 ?
  C2 C3 . 1.401(2) yes
  C2 H2 .  .9500 ?
  C4 H41 .  .9800 ?
  C4 H42 .  .9800 ?
  C4 H43 .  .9800 ?